4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide

C31H47N3O5 — CID 18173860

IUPAC4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide
SMILESCCCCCCCCNC(=O)N1CCC(Oc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C31H47N3O5/c1-2-3-4-5-6-7-19-33-31(37)34-21-17-30(18-22-34)39-29-12-8-25(9-13-29)16-20-32-23-27(36)24-38-28-14-10-26(35)11-15-28/h8-15,27,30,32,35-36H,2-7,16-24H2,1H3,(H,33,37)
InChIKeyMBPXTPNHXFRXMH-UHFFFAOYSA-N
MW541.73 g/mol
LogP4.88
Rot. Bonds17

About 4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide

4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide (PubChem CID 18173860) has the molecular formula C31H47N3O5 and a molecular weight of 541.73 g/mol. Its IUPAC name is 4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide
PubChem CID18173860
Molecular FormulaC31H47N3O5
Molecular Weight541.73 g/mol
Exact Mass541.35
IUPAC Name4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide
SMILESCCCCCCCCNC(=O)N1CCC(Oc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C31H47N3O5/c1-2-3-4-5-6-7-19-33-31(37)34-21-17-30(18-22-34)39-29-12-8-25(9-13-29)16-20-32-23-27(36)24-38-28-14-10-26(35)11-15-28/h8-15,27,30,32,35-36H,2-7,16-24H2,1H3,(H,33,37)
InChIKeyMBPXTPNHXFRXMH-UHFFFAOYSA-N
XLogP4.88
TPSA103.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.73
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
CID 10302477
4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide
CID 10166934
4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide
CID 10303404
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
4-[4-[2-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
CID 10232593
(2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
CID 10201083
bis(N-[2-[[(2R)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide);oxalic acid
CID 91825958
N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide
CID 10166207
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 10231394
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
[1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate
CID 57072379

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide (CID 18173860) is 4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide is CCCCCCCCNC(=O)N1CCC(Oc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide?
The InChIKey is MBPXTPNHXFRXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O5/c1-2-3-4-5-6-7-19-33-31(37)34-21-17-30(18-22-34)39-29-12-8-25(9-13-29)16-20-32-23-27(36)24-38-28-14-10-26(35)11-15-28/h8-15,27,30,32,35-36H,2-7,16-24H2,1H3,(H,33,37).
What are the key properties of 4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide?
4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide has a molecular weight of 541.73 g/mol, XLogP of 4.88, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide is sourced from PubChem (CID 18173860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).